Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
✍ Scribed by Kállay, Mihály; Gauss, Jürgen
- Book ID
- 111862182
- Publisher
- American Institute of Physics
- Year
- 2004
- Tongue
- English
- Weight
- 381 KB
- Volume
- 121
- Category
- Article
- ISSN
- 0021-9606
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📜 SIMILAR VOLUMES
## Abstract One‐electron properties may be evaluated by configuration interaction methods using analytical differentiation of the total energy with respect to an external perturbation parameter. Dipole moments are reported using such a method for CO and H~2~CO. Inclusion of single substitutions doe
Using our recently implemented closed-shell coupled cluster singles and doubles (CCSD) model, the equilibrium structure and vibrational harmonic frequency of Nz, CO, HF and OH-have been determined. This set of diatomics was specially chosen so as to represent the range of bonding characteristics fou